data_H5G # _chem_comp.id H5G _chem_comp.name "N-(3-chlorophenyl)-2-(3-hydroxyphenyl)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H12 Cl N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-11 _chem_comp.pdbx_modified_date 2019-03-22 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 261.704 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H5G _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5QH1 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal H5G N1 N1 N 0 1 N N N 40.861 -42.080 73.800 -0.779 -0.195 1.207 N1 H5G 1 H5G C4 C1 C 0 1 Y N N 42.053 -40.040 74.259 -1.810 1.336 -0.351 C4 H5G 2 H5G C5 C2 C 0 1 Y N N 42.513 -38.799 73.870 -2.908 1.734 -1.089 C5 H5G 3 H5G C6 C3 C 0 1 Y N N 42.266 -38.318 72.599 -4.087 1.016 -1.018 C6 H5G 4 H5G C7 C4 C 0 1 Y N N 41.567 -39.110 71.722 -4.172 -0.103 -0.209 C7 H5G 5 H5G C8 C5 C 0 1 Y N N 41.088 -40.348 72.078 -3.077 -0.506 0.531 C8 H5G 6 H5G C10 C6 C 0 1 Y N N 37.272 -44.978 73.682 3.506 1.200 0.873 C10 H5G 7 H5G C13 C7 C 0 1 Y N N 36.694 -43.855 76.160 4.657 -0.768 -0.695 C13 H5G 8 H5G C1 C8 C 0 1 N N N 39.654 -44.189 73.835 1.663 -0.344 1.571 C1 H5G 9 H5G C2 C9 C 0 1 N N N 39.852 -42.813 73.257 0.464 -0.013 0.720 C2 H5G 10 H5G C3 C10 C 0 1 Y N N 41.326 -40.817 73.365 -1.890 0.210 0.458 C3 H5G 11 H5G CL1 CL1 CL 0 0 N N N 41.243 -38.544 70.107 -5.657 -0.998 -0.119 CL1 H5G 12 H5G O1 O1 O 0 1 N N N 39.143 -42.432 72.336 0.619 0.416 -0.404 O1 H5G 13 H5G C9 C11 C 0 1 Y N N 38.265 -44.319 74.389 2.924 -0.052 0.799 C9 H5G 14 H5G C11 C12 C 0 1 Y N N 35.996 -45.078 74.218 4.662 1.470 0.165 C11 H5G 15 H5G C12 C13 C 0 1 Y N N 35.699 -44.500 75.442 5.239 0.489 -0.618 C12 H5G 16 H5G C14 C14 C 0 1 Y N N 37.965 -43.759 75.621 3.497 -1.036 0.016 C14 H5G 17 H5G O2 O2 O 0 1 N N N 36.471 -43.259 77.372 5.223 -1.734 -1.464 O2 H5G 18 H5G H1 H1 H 0 1 N N N 41.324 -42.477 74.592 -0.904 -0.611 2.074 H1 H5G 19 H5G H2 H2 H 0 1 N N N 42.257 -40.406 75.254 -0.889 1.897 -0.406 H2 H5G 20 H5G H3 H3 H 0 1 N N N 43.074 -38.196 74.568 -2.845 2.608 -1.721 H3 H5G 21 H5G H4 H4 H 0 1 N N N 42.615 -37.340 72.302 -4.944 1.330 -1.596 H4 H5G 22 H5G H5 H5 H 0 1 N N N 40.535 -40.947 71.369 -3.143 -1.380 1.163 H5 H5G 23 H5G H6 H6 H 0 1 N N N 37.490 -45.412 72.717 3.054 1.969 1.481 H6 H5G 24 H5G H7 H7 H 0 1 N N N 39.803 -44.940 73.046 1.644 0.263 2.477 H7 H5G 25 H5G H8 H8 H 0 1 N N N 40.384 -44.354 74.641 1.638 -1.400 1.840 H8 H5G 26 H5G H9 H9 H 0 1 N N N 35.228 -45.611 73.677 5.115 2.449 0.225 H9 H5G 27 H5G H10 H10 H 0 1 N N N 34.695 -44.552 75.836 6.143 0.701 -1.171 H10 H5G 28 H5G H11 H11 H 0 1 N N N 38.736 -43.239 76.170 3.042 -2.014 -0.041 H11 H5G 29 H5G H12 H12 H 0 1 N N N 37.280 -42.877 77.691 5.871 -2.280 -0.998 H12 H5G 30 # # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal H5G CL1 C7 SING N N 1 H5G C7 C8 DOUB Y N 2 H5G C7 C6 SING Y N 3 H5G C8 C3 SING Y N 4 H5G O1 C2 DOUB N N 5 H5G C6 C5 DOUB Y N 6 H5G C2 N1 SING N N 7 H5G C2 C1 SING N N 8 H5G C3 N1 SING N N 9 H5G C3 C4 DOUB Y N 10 H5G C10 C11 DOUB Y N 11 H5G C10 C9 SING Y N 12 H5G C1 C9 SING N N 13 H5G C5 C4 SING Y N 14 H5G C11 C12 SING Y N 15 H5G C9 C14 DOUB Y N 16 H5G C12 C13 DOUB Y N 17 H5G C14 C13 SING Y N 18 H5G C13 O2 SING N N 19 H5G N1 H1 SING N N 20 H5G C4 H2 SING N N 21 H5G C5 H3 SING N N 22 H5G C6 H4 SING N N 23 H5G C8 H5 SING N N 24 H5G C10 H6 SING N N 25 H5G C1 H7 SING N N 26 H5G C1 H8 SING N N 27 H5G C11 H9 SING N N 28 H5G C12 H10 SING N N 29 H5G C14 H11 SING N N 30 H5G O2 H12 SING N N 31 # # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor H5G SMILES ACDLabs 12.01 "N(C(Cc1cccc(O)c1)=O)c2cccc(c2)Cl" H5G InChI InChI 1.03 "InChI=1S/C14H12ClNO2/c15-11-4-2-5-12(9-11)16-14(18)8-10-3-1-6-13(17)7-10/h1-7,9,17H,8H2,(H,16,18)" H5G InChIKey InChI 1.03 SGQPJUCTSXTRQV-UHFFFAOYSA-N H5G SMILES_CANONICAL CACTVS 3.385 "Oc1cccc(CC(=O)Nc2cccc(Cl)c2)c1" H5G SMILES CACTVS 3.385 "Oc1cccc(CC(=O)Nc2cccc(Cl)c2)c1" H5G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)O)CC(=O)Nc2cccc(c2)Cl" H5G SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)O)CC(=O)Nc2cccc(c2)Cl" # # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier H5G "SYSTEMATIC NAME" ACDLabs 12.01 "N-(3-chlorophenyl)-2-(3-hydroxyphenyl)acetamide" H5G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(3-chlorophenyl)-2-(3-hydroxyphenyl)ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site H5G "Create component" 2018-06-11 RCSB H5G "Initial release" 2019-03-27 RCSB ##